AR-C126313   Click here for help

GtoPdb Ligand ID: 1738

Synonyms: compound 52 [PMID: 18600475] [3] | compound 71a [PMID: 15078212] [2]
Compound class: Synthetic organic
Comment: The chemical structure of this compound was drawn from articles describing its discovery [2-3].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 111.01
Molecular weight 373.01
XLogP 3.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Clc1ccc2c(c1)C=Cc1c(C2c2cn(C)c(=O)[nH]c2=S)ncs1
Isomeric SMILES Clc1ccc2c(c1)C=Cc1c(C2c2cn(C)c(=O)[nH]c2=S)ncs1
InChI InChI=1S/C17H12ClN3OS2/c1-21-7-12(16(23)20-17(21)22)14-11-4-3-10(18)6-9(11)2-5-13-15(14)19-8-24-13/h2-8,14H,1H3,(H,20,22,23)
InChI Key ZDHQVQVNOIWLNX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(7-chloro-10H-benzo[1,2]cyclohepta[2,4-c][1,3]thiazol-10-yl)-1-methyl-4-sulfanylidenepyrimidin-2-one
Synonyms Click here for help
compound 52 [PMID: 18600475] [3] | compound 71a [PMID: 15078212] [2]
Database Links Click here for help
GtoPdb PubChem SID 135649951
PubChem CID 22003577
Search Google for chemical match using the InChIKey ZDHQVQVNOIWLNX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZDHQVQVNOIWLNX
Search UniChem for chemical match using the InChIKey ZDHQVQVNOIWLNX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZDHQVQVNOIWLNX